1-(3-propan-2-ylphenyl)-2-(quinolin-8-ylmethyl)guanidine;hydroiodide

C20H23IN4 — CID 111089630

IUPAC1-(3-propan-2-ylphenyl)-2-(quinolin-8-ylmethyl)guanidine;hydroiodide
SMILESCC(C)c1cccc(N/C(N)=N/Cc2cccc3cccnc23)c1.I
InChIInChI=1S/C20H22N4.HI/c1-14(2)16-7-4-10-18(12-16)24-20(21)23-13-17-8-3-6-15-9-5-11-22-19(15)17;/h3-12,14H,13H2,1-2H3,(H3,21,23,24);1H
InChIKeyITVLOPODHWAEQJ-UHFFFAOYSA-N
MW446.34 g/mol
LogP4.90
Rot. Bonds4

About 1-(3-propan-2-ylphenyl)-2-(quinolin-8-ylmethyl)guanidine;hydroiodide

1-(3-propan-2-ylphenyl)-2-(quinolin-8-ylmethyl)guanidine;hydroiodide (PubChem CID 111089630) has the molecular formula C20H23IN4 and a molecular weight of 446.34 g/mol. Its IUPAC name is 1-(3-propan-2-ylphenyl)-2-(quinolin-8-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-propan-2-ylphenyl)-2-(quinolin-8-ylmethyl)guanidine;hydroiodide
PubChem CID111089630
Molecular FormulaC20H23IN4
Molecular Weight446.34 g/mol
Exact Mass446.10
IUPAC Name1-(3-propan-2-ylphenyl)-2-(quinolin-8-ylmethyl)guanidine;hydroiodide
SMILESCC(C)c1cccc(N/C(N)=N/Cc2cccc3cccnc23)c1.I
InChIInChI=1S/C20H22N4.HI/c1-14(2)16-7-4-10-18(12-16)24-20(21)23-13-17-8-3-6-15-9-5-11-22-19(15)17;/h3-12,14H,13H2,1-2H3,(H3,21,23,24);1H
InChIKeyITVLOPODHWAEQJ-UHFFFAOYSA-N
XLogP4.90
TPSA63.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.34
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(3-propan-2-ylphenyl)-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111038147
2-[(2-imidazol-1-ylphenyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111074422
1-(6-methylheptan-2-yl)-2-(quinolin-8-ylmethyl)guanidine;hydroiodide
CID 111089599
2-[(4-methylphenyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111025993
1-(3-propan-2-ylphenyl)-2-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]guanidine
CID 122099159
2-[(3-methylphenyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111046293
2-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-(3-propan-2-ylphenyl)guanidine
CID 111078311
2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-(3-propan-2-ylphenyl)guanidine
CID 111817470
2-[(1,6-dimethyl-2-oxo-3-pyridinyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 120602879
2-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-(3-propan-2-ylphenyl)guanidine
CID 111084027
2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111085182
2-[(6-propan-2-yloxy-3-pyridinyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111061142

Frequently Asked Questions

What is the IUPAC name of 1-(3-propan-2-ylphenyl)-2-(quinolin-8-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-(3-propan-2-ylphenyl)-2-(quinolin-8-ylmethyl)guanidine;hydroiodide (CID 111089630) is 1-(3-propan-2-ylphenyl)-2-(quinolin-8-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(3-propan-2-ylphenyl)-2-(quinolin-8-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-(3-propan-2-ylphenyl)-2-(quinolin-8-ylmethyl)guanidine;hydroiodide is CC(C)c1cccc(N/C(N)=N/Cc2cccc3cccnc23)c1.I.
What is the InChIKey of 1-(3-propan-2-ylphenyl)-2-(quinolin-8-ylmethyl)guanidine;hydroiodide?
The InChIKey is ITVLOPODHWAEQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4.HI/c1-14(2)16-7-4-10-18(12-16)24-20(21)23-13-17-8-3-6-15-9-5-11-22-19(15)17;/h3-12,14H,13H2,1-2H3,(H3,21,23,24);1H.
What are the key properties of 1-(3-propan-2-ylphenyl)-2-(quinolin-8-ylmethyl)guanidine;hydroiodide?
1-(3-propan-2-ylphenyl)-2-(quinolin-8-ylmethyl)guanidine;hydroiodide has a molecular weight of 446.34 g/mol, XLogP of 4.90, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-propan-2-ylphenyl)-2-(quinolin-8-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111089630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).